methyl (2S,4R)-4-hydroxy-1-methylsulfonylpyrrolidine-2-carboxylate

C7H13NO5S — CID 44593532

IUPACmethyl (2S,4R)-4-hydroxy-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1S(C)(=O)=O
InChIInChI=1S/C7H13NO5S/c1-13-7(10)6-3-5(9)4-8(6)14(2,11)12/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyCHMKPIIZEKXJIC-RITPCOANSA-N
MW223.25 g/mol
LogP-1.45
Rot. Bonds2

About methyl (2S,4R)-4-hydroxy-1-methylsulfonylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 44593532) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID44593532
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1S(C)(=O)=O
InChIInChI=1S/C7H13NO5S/c1-13-7(10)6-3-5(9)4-8(6)14(2,11)12/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyCHMKPIIZEKXJIC-RITPCOANSA-N
XLogP-1.45
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-methylsulfonylpyrrolidine-2-carboxylate (CID 44593532) is methyl (2S,4R)-4-hydroxy-1-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-methylsulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1S(C)(=O)=O.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is CHMKPIIZEKXJIC-RITPCOANSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-13-7(10)6-3-5(9)4-8(6)14(2,11)12/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-methylsulfonylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 223.25 g/mol, XLogP of -1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 44593532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).